N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C46H64N8O5 — CID 146586374

About N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 146586374) has the molecular formula C46H64N8O5 and a molecular weight of 809.07 g/mol. Its IUPAC name is N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 146586374
• Molecular Formula: C46H64N8O5
• Molecular Weight: 809.07 g/mol
• Exact Mass: 808.50
• IUPAC Name: N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CCC2(CC1)CN(C(=O)C(N)Cc1ccccc1)C2
• InChI: InChI=1S/C46H64N8O5/c1-32(2)26-39(52-43(57)40(29-35-18-10-5-11-19-35)51-41(55)36(48)27-33-14-6-3-7-15-33)42(56)50-38(20-12-13-23-47)45(59)53-24-21-46(22-25-53)30-54(31-46)44(58)37(49)28-34-16-8-4-9-17-34/h3-11,14-19,32,36-40H,12-13,20-31,47-49H2,1-2H3,(H,50,56)(H,51,55)(H,52,57)
• InChIKey: CDYDWRMZQWOIDK-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 205.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.07
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 146586374) is N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CCC2(CC1)CN(C(=O)C(N)Cc1ccccc1)C2.

What is the InChIKey of N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is CDYDWRMZQWOIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N8O5/c1-32(2)26-39(52-43(57)40(29-35-18-10-5-11-19-35)51-41(55)36(48)27-33-14-6-3-7-15-33)42(56)50-38(20-12-13-23-47)45(59)53-24-21-46(22-25-53)30-54(31-46)44(58)37(49)28-34-16-8-4-9-17-34/h3-11,14-19,32,36-40H,12-13,20-31,47-49H2,1-2H3,(H,50,56)(H,51,55)(H,52,57).

What are the key properties of N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 809.07 g/mol, XLogP of 2.45, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 146586374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).